PUBCHEM-ZINC05229089

MMsINC code: MMs03225989

• Type: Neutral
• Formula: C₂₃H₃₄O₃
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(=O)C)C4(CC=C3C2(CC1)C)C
• InChI: InChI=1/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h10,16-20H,5-9,11-13H2,1-4H3/t16-,17-,18+,19+,20+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=107.694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.522 g/mol
• logS: -5.47288
• SlogP: 5.0861
• Reactive groups: 0

Topological Properties

• Globularity: 0.150973
• Sterimol/B1: 2.13073
• Sterimol/B2: 4.33286
• Sterimol/B3: 4.50587
• Sterimol/B4: 7.87913
• Sterimol/L: 15.8915

Surface and Volume Properties

• Accessible surface: 594.745
• Positive charged surface: 406.928
• Negative charged surface: 187.817
• Volume: 372
• Hydrophobic surface: 492.887
• Hydrophilic surface: 101.858

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1